1-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-ethylurea

• ChemBase ID: 678462
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)NCC
• Canonical SMILES: CCNC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H24N4O/c1-4-19-18(23)21-16-6-5-7-17-15(16)11-20-22(17)14-9-8-12(2)13(3)10-14/h8-11,16H,4-7H2,1-3H3,(H2,19,21,23)
• InChIKey: MTILTRZATRRYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-ethylurea
• IUPAC Traditional name: 1-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-ethylurea
• Synonyms: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N'-ethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.92162
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0302665
• LogD (pH = 7.4): 3.0303462
• Log P: 3.030347
• Molar Refractivity: 92.9546 cm^3
• Polarizability: 35.355415 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.13
• LOG S: -4.15
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3